CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188869 (2530879)

Formula C₂₄H₃₇N₅O₄

MW 459.59

InChIKey XAJVUYXPEGURHW-ZFAKBIADNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.99338

PSA 131.4

MR 130.3

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.43635

PM7_Total_Energy_ev -5560.66193

PM7_Electronic_Energy_ev -56865.96898

PM7_Dipole_Debye 4.28519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev 0.591

PM7_COSMO_Area_square_ang 447.55

PM7_COSMO_Volue_cubic_ang 590.44

PM7_Electron_Affinity_ev -0.591

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 10.221

PM7_Global_Hardness_ev 5.1105

PM7_Global_Softness_ev 0.19567556990509735

PM7_Chemical_Potential_ev -4.5195

PM7_Electronigativity_ev 4.5195

PM7_Back_Donation_Energy_ev -1.277625

PM7_Electrophilicity_ev 1.9984228793660113

OPENEYE_Name (1~{R},2~{S},5~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-3-[(2~{S})-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

SMILES C(#N)C(CC1C(=O)NCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)CC

Canonical_SMILES N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CC

InChI 1/C24H37N5O4/c1-7-16(30)28-19(23(2,3)4)22(33)29-12-15-17(24(15,5)6)18(29)21(32)27-14(11-25)10-13-8-9-26-20(13)31/h13-15,17-19H,7-10,12H2,1-6H3,(H,26,31)(H,27,32)(H,28,30)/f/h26-28H

InChI_3D 1S/C24H37N5O4/c1-7-16(30)28-19(23(2,3)4)22(33)29-12-15-17(24(15,5)6)18(29)21(32)27-14(11-25)10-13-8-9-26-20(13)31/h13-15,17-19H,7-10,12H2,1-6H3,(H,26,31)(H,27,32)(H,28,30)/t13-,14-,15-,17-,18-,19+/m0/s1

AuxInfo 1/1/N:16,17,18,19,14,15,20,6,7,21,1,8,9,22,11,5,12,10,23,2,3,4,24,13,25,26,28,29,27,33,30,31,32/E:(2,3,4)(5,6)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s6;s3;s8;s10s11;s11s12;s13;s13;;;;;s5s16;s9;s1s21;s4;s17s18s19s23;t1;s2s7;s4s8s10;s3s22;s5s23;d2;d3;d4;d5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s26;s28;s29;/rC:2.0323,-3.7235,0;1.2867,-6.9523,0;1.2997,-2.4077,0;-1,0,0;-2.366,-.634,0;2.8247,-7.4537,0;2.2365,-8.2644,0;.5879,.809,0;2.2374,-6.6425,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;3.53,1.3404,0;3.5297,-1.3408,0;-4.0981,-1.634,0;-2.5,2.5981,0;-1.134,2.2321,0;-2.866,1.2321,0;-3.2321,-1.134,0;1.5255,-5.0438,0;1.1188,-4.1302,0;-1.5,.866,0;-2,1.7321,0;2.9458,-3.3167,0;1.2815,-7.9527,0;;.712,-3.2167,0;-2.366,.366,0;.4789,-6.3628,0;2.2943,-2.5122,0;-1.5,-.866,0;-1.5,-1.134,0;3.1962,-7.7883,0;3.1965,-7.1195,0;2.0328,-8.721,0;2.6695,-8.5144,0;.1549,1.059,0;.7913,1.2658,0;2.6706,-6.3928,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.9128,-1.0194,0;3.1467,-1.6621,0;3.8511,-1.7238,0;-3.8481,-2.067,0;-4.3481,-1.201,0;-4.5311,-1.884,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.75,3.0311,0;-1.384,2.6651,0;-.884,1.799,0;-.701,2.4821,0;-2.616,.799,0;-3.116,1.6651,0;-3.299,.9821,0;-2.9821,-1.567,0;-3.4821,-.701,0;1.9823,-4.8404,0;1.0688,-5.2472,0;.662,-4.3336,0;-1.067,1.116,0;.876,-8.2453,0;.2147,-3.1645,0;-2.799,.616,0;

Duplicates CHEMBL5188869

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188869.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188869.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188869.sdf

Formula	C₂₄H₃₇N₅O₄
MW	459.59
InChIKey	XAJVUYXPEGURHW-ZFAKBIADNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.99338
PSA	131.4
MR	130.3
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.43635
PM7_Total_Energy_ev	-5560.66193
PM7_Electronic_Energy_ev	-56865.96898
PM7_Dipole_Debye	4.28519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	0.591
PM7_COSMO_Area_square_ang	447.55
PM7_COSMO_Volue_cubic_ang	590.44
PM7_Electron_Affinity_ev	-0.591
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	10.221
PM7_Global_Hardness_ev	5.1105
PM7_Global_Softness_ev	0.19567556990509735
PM7_Chemical_Potential_ev	-4.5195
PM7_Electronigativity_ev	4.5195
PM7_Back_Donation_Energy_ev	-1.277625
PM7_Electrophilicity_ev	1.9984228793660113
OPENEYE_Name	(1~{R},2~{S},5~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxopyrrolidin-3-yl]ethyl]-3-[(2~{S})-3,3-dimethyl-2-(propanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	C(#N)C(CC1C(=O)NCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)CC
Canonical_SMILES	N#C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C(C)(C)C)NC(=O)CC
InChI	1/C24H37N5O4/c1-7-16(30)28-19(23(2,3)4)22(33)29-12-15-17(24(15,5)6)18(29)21(32)27-14(11-25)10-13-8-9-26-20(13)31/h13-15,17-19H,7-10,12H2,1-6H3,(H,26,31)(H,27,32)(H,28,30)/f/h26-28H
InChI_3D	1S/C24H37N5O4/c1-7-16(30)28-19(23(2,3)4)22(33)29-12-15-17(24(15,5)6)18(29)21(32)27-14(11-25)10-13-8-9-26-20(13)31/h13-15,17-19H,7-10,12H2,1-6H3,(H,26,31)(H,27,32)(H,28,30)/t13-,14-,15-,17-,18-,19+/m0/s1
AuxInfo	1/1/N:16,17,18,19,14,15,20,6,7,21,1,8,9,22,11,5,12,10,23,2,3,4,24,13,25,26,28,29,27,33,30,31,32/E:(2,3,4)(5,6)/F:m/E:m/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s6;s3;s8;s10s11;s11s12;s13;s13;;;;;s5s16;s9;s1s21;s4;s17s18s19s23;t1;s2s7;s4s8s10;s3s22;s5s23;d2;d3;d4;d5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s23;s26;s28;s29;/rC:2.0323,-3.7235,0;1.2867,-6.9523,0;1.2997,-2.4077,0;-1,0,0;-2.366,-.634,0;2.8247,-7.4537,0;2.2365,-8.2644,0;.5879,.809,0;2.2374,-6.6425,0;.5879,-.809,0;1.5389,.5,0;1.5389,-.5,0;2.405,-.0001,0;3.53,1.3404,0;3.5297,-1.3408,0;-4.0981,-1.634,0;-2.5,2.5981,0;-1.134,2.2321,0;-2.866,1.2321,0;-3.2321,-1.134,0;1.5255,-5.0438,0;1.1188,-4.1302,0;-1.5,.866,0;-2,1.7321,0;2.9458,-3.3167,0;1.2815,-7.9527,0;;.712,-3.2167,0;-2.366,.366,0;.4789,-6.3628,0;2.2943,-2.5122,0;-1.5,-.866,0;-1.5,-1.134,0;3.1962,-7.7883,0;3.1965,-7.1195,0;2.0328,-8.721,0;2.6695,-8.5144,0;.1549,1.059,0;.7913,1.2658,0;2.6706,-6.3928,0;.1549,-1.059,0;1.7423,.9568,0;1.7422,-.9568,0;3.147,1.6618,0;3.913,1.019,0;3.8514,1.7234,0;3.9128,-1.0194,0;3.1467,-1.6621,0;3.8511,-1.7238,0;-3.8481,-2.067,0;-4.3481,-1.201,0;-4.5311,-1.884,0;-2.933,2.3481,0;-2.067,2.8481,0;-2.75,3.0311,0;-1.384,2.6651,0;-.884,1.799,0;-.701,2.4821,0;-2.616,.799,0;-3.116,1.6651,0;-3.299,.9821,0;-2.9821,-1.567,0;-3.4821,-.701,0;1.9823,-4.8404,0;1.0688,-5.2472,0;.662,-4.3336,0;-1.067,1.116,0;.876,-8.2453,0;.2147,-3.1645,0;-2.799,.616,0;
Duplicates	CHEMBL5188869
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188869.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188869.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188869.sdf